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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL108778
CHEMBL108778
Compound Name ISOBUTYRIC ACID
ChEMBL Synonyms Isobutyric Acid
Max Phase 0
Trade Names
Molecular Formula C4H8O2

Additional synonyms for CHEMBL108778 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C(=O)O
Standard InChI InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
Standard InChI Key KQNPFQTWMSNSAP-UHFFFAOYSA-N

Sources

  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL108778

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
88.1 88.0524 0.73 1 37.3 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.85 - .54 -1.99 0 6 0.51

Structural Alerts

There are no structural alerts for CHEMBL108778

Compound Cross References

ChemSpider ChemSpider:KQNPFQTWMSNSAP-UHFFFAOYSA-N
PubChem SID: 144208405
Wikipedia Isobutyric_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL108778



ACToR 79-31-2
Brenda 2340 93714 11133 51705 95782
ChEBI 16135
ChemicalBook CB3367722
DrugBank DB02531
eMolecules 490870
EPA CompTox Dashboard DTXSID4021636
FDA SRS 8LL210O1U0
Guide to Pharmacology 1060
Human Metabolome Database HMDB0001873
IBM Patent System 80E334695B4EE92A79C549A93847C4F0
KEGG Ligand C02632
LipidMaps LMFA01020071
Mcule MCULE-7783770647
Metabolights MTBLC16135
MolPort MolPort-001-783-185
Nikkaji J3.840G
NMRShiftDB 10016777
PDBe ALQ
PubChem 6590
PubChem: Thomson Pharma 15291552
SureChEMBL SCHEMBL3662
ZINC ZINC000000901420

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/KQNPFQTWMSNSAP-UHFFFAOYSA-N spacer
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